N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]-3-(trifluoromethyl)aniline

C18H24F3N — CID 46193737

IUPACN-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]-3-(trifluoromethyl)aniline
SMILESCC1=CC[C@H](C(C)CCNc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H24F3N/c1-13-6-8-15(9-7-13)14(2)10-11-22-17-5-3-4-16(12-17)18(19,20)21/h3-6,12,14-15,22H,7-11H2,1-2H3/t14?,15-/m0/s1
InChIKeyNVWDANRWVPPMAJ-LOACHALJSA-N
MW311.39 g/mol
LogP5.89
Rot. Bonds5

About N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]-3-(trifluoromethyl)aniline

N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]-3-(trifluoromethyl)aniline (PubChem CID 46193737) has the molecular formula C18H24F3N and a molecular weight of 311.39 g/mol. Its IUPAC name is N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]-3-(trifluoromethyl)aniline
PubChem CID46193737
Molecular FormulaC18H24F3N
Molecular Weight311.39 g/mol
Exact Mass311.19
IUPAC NameN-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]-3-(trifluoromethyl)aniline
SMILESCC1=CC[C@H](C(C)CCNc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H24F3N/c1-13-6-8-15(9-7-13)14(2)10-11-22-17-5-3-4-16(12-17)18(19,20)21/h3-6,12,14-15,22H,7-11H2,1-2H3/t14?,15-/m0/s1
InChIKeyNVWDANRWVPPMAJ-LOACHALJSA-N
XLogP5.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.39
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]-3-(trifluoromethyl)aniline (CID 46193737) is N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]-3-(trifluoromethyl)aniline is CC1=CC[C@H](C(C)CCNc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]-3-(trifluoromethyl)aniline?
The InChIKey is NVWDANRWVPPMAJ-LOACHALJSA-N. The full InChI is InChI=1S/C18H24F3N/c1-13-6-8-15(9-7-13)14(2)10-11-22-17-5-3-4-16(12-17)18(19,20)21/h3-6,12,14-15,22H,7-11H2,1-2H3/t14?,15-/m0/s1.
What are the key properties of N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]-3-(trifluoromethyl)aniline?
N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]-3-(trifluoromethyl)aniline has a molecular weight of 311.39 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 46193737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).