4-(cyclohexen-1-yl)-3-(trifluoromethyl)benzoic acid;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;iodomethane;methane;triiodovanadium

C30H37F6I4O3V — CID 158558130

IUPAC4-(cyclohexen-1-yl)-3-(trifluoromethyl)benzoic acid;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;iodomethane;methane;triiodovanadium
SMILESC.CI.I[V](I)I.O=C(O)c1ccc(C2=CCCCC2)c(C(F)(F)F)c1.OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F3O2.C14H17F3O.CH3I.CH4.3HI.V/c15-14(16,17)12-8-10(13(18)19)6-7-11(12)9-4-2-1-3-5-9;15-14(16,17)13-8-10(9-18)6-7-12(13)11-4-2-1-3-5-11;1-2;;;;;/h4,6-8H,1-3,5H2,(H,18,19);6-8,11,18H,1-5,9H2;1H3;1H4;3*1H;/q;;;;;;;+3/p-3
InChIKeyHQNULFWHNPBQLO-UHFFFAOYSA-K
MW1118.17 g/mol
LogP12.95
Rot. Bonds4

About 4-(cyclohexen-1-yl)-3-(trifluoromethyl)benzoic acid;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;iodomethane;methane;triiodovanadium

4-(cyclohexen-1-yl)-3-(trifluoromethyl)benzoic acid;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;iodomethane;methane;triiodovanadium (PubChem CID 158558130) has the molecular formula C30H37F6I4O3V and a molecular weight of 1118.17 g/mol. Its IUPAC name is 4-(cyclohexen-1-yl)-3-(trifluoromethyl)benzoic acid;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;iodomethane;methane;triiodovanadium.

Molecular Properties

Compound Name4-(cyclohexen-1-yl)-3-(trifluoromethyl)benzoic acid;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;iodomethane;methane;triiodovanadium
PubChem CID158558130
Molecular FormulaC30H37F6I4O3V
Molecular Weight1118.17 g/mol
Exact Mass1117.83
IUPAC Name4-(cyclohexen-1-yl)-3-(trifluoromethyl)benzoic acid;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;iodomethane;methane;triiodovanadium
SMILESC.CI.I[V](I)I.O=C(O)c1ccc(C2=CCCCC2)c(C(F)(F)F)c1.OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F3O2.C14H17F3O.CH3I.CH4.3HI.V/c15-14(16,17)12-8-10(13(18)19)6-7-11(12)9-4-2-1-3-5-9;15-14(16,17)13-8-10(9-18)6-7-12(13)11-4-2-1-3-5-11;1-2;;;;;/h4,6-8H,1-3,5H2,(H,18,19);6-8,11,18H,1-5,9H2;1H3;1H4;3*1H;/q;;;;;;;+3/p-3
InChIKeyHQNULFWHNPBQLO-UHFFFAOYSA-K
XLogP12.95
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001118.17
LogP ≤ 512.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(R)-4-(4-(2,2-difluoro-1-hydroxyethyl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid
CID 42630568
(R)-4-(4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid
CID 42630802
4-[(E)-2-(3-Isopropyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-propenyl]-benzoic acid
CID 10362997
4-[1-(3-Isopropyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-benzoic acid
CID 9799841
4-[(5,6-Dihydro-5,5-dimethyl-8-(4-trifluoromethylphenyl)-2-naphthalenyl)ethynyl]benzoic Acid
CID 9911419
rac-4-[(1E)-3-(7,8-Dihydro-8,8-dimethyl-5-p-tolylnaphthalen-2-yl)-3-hydroxy-prop-1-en-1-yl]-benzoic Acid
CID 10342313
4-[(E)-2-(3,4-diethylphenyl)prop-1-enyl]benzoic acid
CID 13646058
4-[(E)-2-[3,4-di(propan-2-yl)phenyl]prop-1-enyl]benzoic acid
CID 13646059
2-Methyl-4'-octyl[1,1'-biphenyl]-4-carboxylic acid
CID 15951828
3-Methyl-4'-octyl[1,1'-biphenyl]-4-carboxylic acid
CID 15952211
(S)-4-(4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid
CID 54581995
4-(4-(2,2,2-Trifluoro-1-hydroxyethyl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid
CID 54586809

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexen-1-yl)-3-(trifluoromethyl)benzoic acid;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;iodomethane;methane;triiodovanadium?
The IUPAC name of 4-(cyclohexen-1-yl)-3-(trifluoromethyl)benzoic acid;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;iodomethane;methane;triiodovanadium (CID 158558130) is 4-(cyclohexen-1-yl)-3-(trifluoromethyl)benzoic acid;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;iodomethane;methane;triiodovanadium.
What is the SMILES notation for 4-(cyclohexen-1-yl)-3-(trifluoromethyl)benzoic acid;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;iodomethane;methane;triiodovanadium?
The canonical SMILES for 4-(cyclohexen-1-yl)-3-(trifluoromethyl)benzoic acid;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;iodomethane;methane;triiodovanadium is C.CI.I[V](I)I.O=C(O)c1ccc(C2=CCCCC2)c(C(F)(F)F)c1.OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(cyclohexen-1-yl)-3-(trifluoromethyl)benzoic acid;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;iodomethane;methane;triiodovanadium?
The InChIKey is HQNULFWHNPBQLO-UHFFFAOYSA-K. The full InChI is InChI=1S/C14H13F3O2.C14H17F3O.CH3I.CH4.3HI.V/c15-14(16,17)12-8-10(13(18)19)6-7-11(12)9-4-2-1-3-5-9;15-14(16,17)13-8-10(9-18)6-7-12(13)11-4-2-1-3-5-11;1-2;;;;;/h4,6-8H,1-3,5H2,(H,18,19);6-8,11,18H,1-5,9H2;1H3;1H4;3*1H;/q;;;;;;;+3/p-3.
What are the key properties of 4-(cyclohexen-1-yl)-3-(trifluoromethyl)benzoic acid;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;iodomethane;methane;triiodovanadium?
4-(cyclohexen-1-yl)-3-(trifluoromethyl)benzoic acid;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;iodomethane;methane;triiodovanadium has a molecular weight of 1118.17 g/mol, XLogP of 12.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexen-1-yl)-3-(trifluoromethyl)benzoic acid;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;iodomethane;methane;triiodovanadium is sourced from PubChem (CID 158558130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).