N-[[4-[4-(2-fluoro-2,3,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]methyl]propan-1-amine

C27H44FN — CID 123592441

IUPACN-[[4-[4-(2-fluoro-2,3,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]methyl]propan-1-amine
SMILESCCCNCC1=CC(C)C(C2C=CC(C(C)(CC(C)(C)C)C(C)(C)F)=CC2)C=C1
InChIInChI=1S/C27H44FN/c1-9-16-29-18-21-10-15-24(20(2)17-21)22-11-13-23(14-12-22)27(8,26(6,7)28)19-25(3,4)5/h10-11,13-15,17,20,22,24,29H,9,12,16,18-19H2,1-8H3
InChIKeyOCTURSWLHJXSEY-UHFFFAOYSA-N
MW401.65 g/mol
LogP7.43
Rot. Bonds8

About N-[[4-[4-(2-fluoro-2,3,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]methyl]propan-1-amine

N-[[4-[4-(2-fluoro-2,3,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]methyl]propan-1-amine (PubChem CID 123592441) has the molecular formula C27H44FN and a molecular weight of 401.65 g/mol. Its IUPAC name is N-[[4-[4-(2-fluoro-2,3,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[4-(2-fluoro-2,3,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]methyl]propan-1-amine
PubChem CID123592441
Molecular FormulaC27H44FN
Molecular Weight401.65 g/mol
Exact Mass401.35
IUPAC NameN-[[4-[4-(2-fluoro-2,3,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]methyl]propan-1-amine
SMILESCCCNCC1=CC(C)C(C2C=CC(C(C)(CC(C)(C)C)C(C)(C)F)=CC2)C=C1
InChIInChI=1S/C27H44FN/c1-9-16-29-18-21-10-15-24(20(2)17-21)22-11-13-23(14-12-22)27(8,26(6,7)28)19-25(3,4)5/h10-11,13-15,17,20,22,24,29H,9,12,16,18-19H2,1-8H3
InChIKeyOCTURSWLHJXSEY-UHFFFAOYSA-N
XLogP7.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.65
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[[4-[4-(2-fluoro-2,3,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]methyl]propan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine
CID 123272222
N-[(6-cyclobutyl-5-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methyl-3-[(4-methylcyclohex-2-en-1-yl)methyl]hept-5-en-1-amine
CID 123590783
N-[(E)-3-(5-fluoro-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enyl]pentan-1-amine
CID 126583499
(2E,4Z)-7-[[3-[(1Z,3E)-3-fluoropenta-1,3-dienyl]-4-methyl-1-[2-(methylamino)ethyl]cyclohex-3-en-1-yl]methyl]-N,2,6-trimethyl-3-(2-methylpropyl)octa-2,4,7-trien-1-amine
CID 130370887
(1E,2R)-N-[3-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-1-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]propan-2-amine
CID 138663224
N-[2-(4-fluoro-3,6,6-trimethylcyclohexa-2,4-dien-1-yl)ethyl]propan-1-amine
CID 177753759
(E)-N-[[3-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]methyl]-2-[(Z)-3-fluoroprop-1-enyl]pent-2-en-1-amine
CID 143911642
(2E,4E,6E,8E)-3,7-dimethyl-N-propyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 24816046
N-ethyl-3,7,11-trimethyltrideca-2,4,10-trien-1-amine
CID 54320004
(2E,4Z,6E,8E)-3,7-dimethyl-N-propyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 58372010
3,7-dimethyl-N-propyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 74324480
N-methyl-3-(7-tricyclo[9.4.0.01,6]pentadeca-3,5,8,10,12,14-hexaenylidene)propan-1-amine
CID 88485565

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(2-fluoro-2,3,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[4-(2-fluoro-2,3,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]methyl]propan-1-amine (CID 123592441) is N-[[4-[4-(2-fluoro-2,3,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[4-(2-fluoro-2,3,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[4-(2-fluoro-2,3,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]methyl]propan-1-amine is CCCNCC1=CC(C)C(C2C=CC(C(C)(CC(C)(C)C)C(C)(C)F)=CC2)C=C1.
What is the InChIKey of N-[[4-[4-(2-fluoro-2,3,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]methyl]propan-1-amine?
The InChIKey is OCTURSWLHJXSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44FN/c1-9-16-29-18-21-10-15-24(20(2)17-21)22-11-13-23(14-12-22)27(8,26(6,7)28)19-25(3,4)5/h10-11,13-15,17,20,22,24,29H,9,12,16,18-19H2,1-8H3.
What are the key properties of N-[[4-[4-(2-fluoro-2,3,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]methyl]propan-1-amine?
N-[[4-[4-(2-fluoro-2,3,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]methyl]propan-1-amine has a molecular weight of 401.65 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(2-fluoro-2,3,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]methyl]propan-1-amine is sourced from PubChem (CID 123592441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).