1-(3,4-dimethylphenyl)-5,5,5-trifluoropentan-1-amine

C13H18F3N — CID 105023906

IUPAC1-(3,4-dimethylphenyl)-5,5,5-trifluoropentan-1-amine
SMILESCc1ccc(C(N)CCCC(F)(F)F)cc1C
InChIInChI=1S/C13H18F3N/c1-9-5-6-11(8-10(9)2)12(17)4-3-7-13(14,15)16/h5-6,8,12H,3-4,7,17H2,1-2H3
InChIKeyHSVKNANXSOTZLC-UHFFFAOYSA-N
MW245.29 g/mol
LogP4.04
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-5,5,5-trifluoropentan-1-amine

1-(3,4-dimethylphenyl)-5,5,5-trifluoropentan-1-amine (PubChem CID 105023906) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-5,5,5-trifluoropentan-1-amine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-5,5,5-trifluoropentan-1-amine
PubChem CID105023906
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name1-(3,4-dimethylphenyl)-5,5,5-trifluoropentan-1-amine
SMILESCc1ccc(C(N)CCCC(F)(F)F)cc1C
InChIInChI=1S/C13H18F3N/c1-9-5-6-11(8-10(9)2)12(17)4-3-7-13(14,15)16/h5-6,8,12H,3-4,7,17H2,1-2H3
InChIKeyHSVKNANXSOTZLC-UHFFFAOYSA-N
XLogP4.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-(3,4-dimethylphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171200486
(1R)-4,4,4-trifluoro-1-(3-methoxy-4-methylphenyl)butan-1-amine
CID 171205463
1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-amine
CID 105024260
1-(4-ethylphenyl)-5,5,5-trifluoropentan-1-amine
CID 113326937
(1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride
CID 171200476
(1R)-1-(3,4-dimethylphenyl)hexan-1-amine;hydrochloride
CID 171200481
1-(3,4-dimethylphenyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 60890798
1-(4-bromo-3-chlorophenyl)-5,5,5-trifluoropentan-1-amine
CID 105024152
5,5,5-trifluoro-1-(2,4,6-trimethylphenyl)pentan-1-amine
CID 105024104
(3R)-3-amino-3-(3,4-dimethylphenyl)-2,2-difluoropropan-1-ol
CID 131561206
1-(2,3-dimethylphenyl)-5,5,5-trifluoropentan-1-amine
CID 105024239
1-(3,5-dichlorophenyl)-5,5,5-trifluoropentan-1-amine
CID 105024184

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-5,5,5-trifluoropentan-1-amine?
The IUPAC name of 1-(3,4-dimethylphenyl)-5,5,5-trifluoropentan-1-amine (CID 105023906) is 1-(3,4-dimethylphenyl)-5,5,5-trifluoropentan-1-amine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-5,5,5-trifluoropentan-1-amine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-5,5,5-trifluoropentan-1-amine is Cc1ccc(C(N)CCCC(F)(F)F)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-5,5,5-trifluoropentan-1-amine?
The InChIKey is HSVKNANXSOTZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N/c1-9-5-6-11(8-10(9)2)12(17)4-3-7-13(14,15)16/h5-6,8,12H,3-4,7,17H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-5,5,5-trifluoropentan-1-amine?
1-(3,4-dimethylphenyl)-5,5,5-trifluoropentan-1-amine has a molecular weight of 245.29 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-5,5,5-trifluoropentan-1-amine is sourced from PubChem (CID 105023906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).