N-(4-methylpentyl)-4-(trifluoromethoxy)aniline

C13H18F3NO — CID 83157081

IUPACN-(4-methylpentyl)-4-(trifluoromethoxy)aniline
SMILESCC(C)CCCNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO/c1-10(2)4-3-9-17-11-5-7-12(8-6-11)18-13(14,15)16/h5-8,10,17H,3-4,9H2,1-2H3
InChIKeyVOCGRLMNPBOZGP-UHFFFAOYSA-N
MW261.29 g/mol
LogP4.43
Rot. Bonds6

About N-(4-methylpentyl)-4-(trifluoromethoxy)aniline

N-(4-methylpentyl)-4-(trifluoromethoxy)aniline (PubChem CID 83157081) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is N-(4-methylpentyl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-(4-methylpentyl)-4-(trifluoromethoxy)aniline
PubChem CID83157081
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC NameN-(4-methylpentyl)-4-(trifluoromethoxy)aniline
SMILESCC(C)CCCNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO/c1-10(2)4-3-9-17-11-5-7-12(8-6-11)18-13(14,15)16/h5-8,10,17H,3-4,9H2,1-2H3
InChIKeyVOCGRLMNPBOZGP-UHFFFAOYSA-N
XLogP4.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pentan-1-amine
CID 63452559
N-heptyl-4-(trifluoromethoxy)aniline
CID 43129251
N-(3-methoxypropyl)-4-(trifluoromethoxy)aniline
CID 54935363
3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 107336186
N'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107444522
N-pent-4-ynyl-4-(trifluoromethoxy)aniline
CID 113343827
N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline
CID 20786173
[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]azanide
CID 158447004
tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate
CID 67953675
1-(3-methylbutyl)-4-(trifluoromethoxy)benzene
CID 129296221
4-(4-methylpentylamino)benzoic acid
CID 63003341
4-N,4-N-dimethyl-1-N-(4-methylpentyl)benzene-1,4-diamine
CID 83155630

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpentyl)-4-(trifluoromethoxy)aniline?
The IUPAC name of N-(4-methylpentyl)-4-(trifluoromethoxy)aniline (CID 83157081) is N-(4-methylpentyl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-(4-methylpentyl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-(4-methylpentyl)-4-(trifluoromethoxy)aniline is CC(C)CCCNc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(4-methylpentyl)-4-(trifluoromethoxy)aniline?
The InChIKey is VOCGRLMNPBOZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-10(2)4-3-9-17-11-5-7-12(8-6-11)18-13(14,15)16/h5-8,10,17H,3-4,9H2,1-2H3.
What are the key properties of N-(4-methylpentyl)-4-(trifluoromethoxy)aniline?
N-(4-methylpentyl)-4-(trifluoromethoxy)aniline has a molecular weight of 261.29 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpentyl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 83157081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).