1-butyl-4-[(1-methylcyclopropyl)methyl]-2-(trifluoromethyl)benzene

C16H21F3 — CID 123812969

IUPAC1-butyl-4-[(1-methylcyclopropyl)methyl]-2-(trifluoromethyl)benzene
SMILESCCCCc1ccc(CC2(C)CC2)cc1C(F)(F)F
InChIInChI=1S/C16H21F3/c1-3-4-5-13-7-6-12(11-15(2)8-9-15)10-14(13)16(17,18)19/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyPPTDJGKGVQKEBC-UHFFFAOYSA-N
MW270.34 g/mol
LogP5.39
Rot. Bonds5

About 1-butyl-4-[(1-methylcyclopropyl)methyl]-2-(trifluoromethyl)benzene

1-butyl-4-[(1-methylcyclopropyl)methyl]-2-(trifluoromethyl)benzene (PubChem CID 123812969) has the molecular formula C16H21F3 and a molecular weight of 270.34 g/mol. Its IUPAC name is 1-butyl-4-[(1-methylcyclopropyl)methyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-butyl-4-[(1-methylcyclopropyl)methyl]-2-(trifluoromethyl)benzene
PubChem CID123812969
Molecular FormulaC16H21F3
Molecular Weight270.34 g/mol
Exact Mass270.16
IUPAC Name1-butyl-4-[(1-methylcyclopropyl)methyl]-2-(trifluoromethyl)benzene
SMILESCCCCc1ccc(CC2(C)CC2)cc1C(F)(F)F
InChIInChI=1S/C16H21F3/c1-3-4-5-13-7-6-12(11-15(2)8-9-15)10-14(13)16(17,18)19/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyPPTDJGKGVQKEBC-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.34
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-hexyl-4-nitro-2-(trifluoromethyl)benzene
CID 70791586
4-[2-(4-butylphenyl)ethyl]-N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
CID 121256791
4-dodecyl-3-(trifluoromethyl)benzenesulfonate
CID 58734778
4-butyl-2-(trifluoromethyl)benzonitrile
CID 142021145
3-[4-butyl-3-(trifluoromethyl)phenyl]-1,1-dimethylurea
CID 154339066
5-[2-[4-(3-cyclohexylpropyl)-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-4H-1,3-dioxine
CID 152700009
(2S)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolidine
CID 124570451
2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolidine
CID 104688068
1-butyl-4-[1-(trifluoromethyl)cyclopropyl]benzene
CID 177015911
3-butyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 175271914
2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid
CID 139931890
2,3-dimethyl-1,4-bis[3-(1-methylcyclopropyl)propyl]benzene
CID 174103745

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(1-methylcyclopropyl)methyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1-butyl-4-[(1-methylcyclopropyl)methyl]-2-(trifluoromethyl)benzene (CID 123812969) is 1-butyl-4-[(1-methylcyclopropyl)methyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-butyl-4-[(1-methylcyclopropyl)methyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-butyl-4-[(1-methylcyclopropyl)methyl]-2-(trifluoromethyl)benzene is CCCCc1ccc(CC2(C)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-butyl-4-[(1-methylcyclopropyl)methyl]-2-(trifluoromethyl)benzene?
The InChIKey is PPTDJGKGVQKEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3/c1-3-4-5-13-7-6-12(11-15(2)8-9-15)10-14(13)16(17,18)19/h6-7,10H,3-5,8-9,11H2,1-2H3.
What are the key properties of 1-butyl-4-[(1-methylcyclopropyl)methyl]-2-(trifluoromethyl)benzene?
1-butyl-4-[(1-methylcyclopropyl)methyl]-2-(trifluoromethyl)benzene has a molecular weight of 270.34 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(1-methylcyclopropyl)methyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 123812969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).