(1S)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-amine

C18H20F3N — CID 171231162

IUPAC(1S)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-amine
SMILESCCC(C)[C@H](N)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H20F3N/c1-3-12(2)17(22)15-6-4-13(5-7-15)14-8-10-16(11-9-14)18(19,20)21/h4-12,17H,3,22H2,1-2H3/t12?,17-/m0/s1
InChIKeyGYQJAPVDPZBQQP-TYJDENFWSA-N
MW307.36 g/mol
LogP5.42
Rot. Bonds4

About (1S)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-amine

(1S)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-amine (PubChem CID 171231162) has the molecular formula C18H20F3N and a molecular weight of 307.36 g/mol. Its IUPAC name is (1S)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-amine.

Molecular Properties

Compound Name(1S)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-amine
PubChem CID171231162
Molecular FormulaC18H20F3N
Molecular Weight307.36 g/mol
Exact Mass307.15
IUPAC Name(1S)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-amine
SMILESCCC(C)[C@H](N)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H20F3N/c1-3-12(2)17(22)15-6-4-13(5-7-15)14-8-10-16(11-9-14)18(19,20)21/h4-12,17H,3,22H2,1-2H3/t12?,17-/m0/s1
InChIKeyGYQJAPVDPZBQQP-TYJDENFWSA-N
XLogP5.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.36
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-1-amine
CID 61032956
1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene
CID 162611871
(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 71134587
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171198600
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171218118
(1R)-1-(4-fluorophenyl)-2-methylbutan-1-amine
CID 131025596
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171210265
(1S,2R)-1-amino-1-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 129373286
(1R,2S)-1-amino-1-[4-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171160389
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908
(1R)-1-(4-bromophenyl)-2-methylbutan-1-amine
CID 131011695
1-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)phenyl]propyl]benzene
CID 89021612

Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-amine?
The IUPAC name of (1S)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-amine (CID 171231162) is (1S)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-amine.
What is the SMILES notation for (1S)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-amine?
The canonical SMILES for (1S)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-amine is CCC(C)[C@H](N)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (1S)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-amine?
The InChIKey is GYQJAPVDPZBQQP-TYJDENFWSA-N. The full InChI is InChI=1S/C18H20F3N/c1-3-12(2)17(22)15-6-4-13(5-7-15)14-8-10-16(11-9-14)18(19,20)21/h4-12,17H,3,22H2,1-2H3/t12?,17-/m0/s1.
What are the key properties of (1S)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-amine?
(1S)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-amine has a molecular weight of 307.36 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-amine is sourced from PubChem (CID 171231162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).