(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine

C11H14F3NO — CID 171219989

IUPAC(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
SMILESCOc1ccccc1[C@@H](N)CCC(F)(F)F
InChIInChI=1S/C11H14F3NO/c1-16-10-5-3-2-4-8(10)9(15)6-7-11(12,13)14/h2-5,9H,6-7,15H2,1H3/t9-/m0/s1
InChIKeyFMYBEAZEGKGTMR-VIFPVBQESA-N
MW233.23 g/mol
LogP3.04
Rot. Bonds4

About (1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine

(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine (PubChem CID 171219989) has the molecular formula C11H14F3NO and a molecular weight of 233.23 g/mol. Its IUPAC name is (1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine.

Molecular Properties

Compound Name(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
PubChem CID171219989
Molecular FormulaC11H14F3NO
Molecular Weight233.23 g/mol
Exact Mass233.10
IUPAC Name(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
SMILESCOc1ccccc1[C@@H](N)CCC(F)(F)F
InChIInChI=1S/C11H14F3NO/c1-16-10-5-3-2-4-8(10)9(15)6-7-11(12,13)14/h2-5,9H,6-7,15H2,1H3/t9-/m0/s1
InChIKeyFMYBEAZEGKGTMR-VIFPVBQESA-N
XLogP3.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
CID 171200452
(1S)-1-(2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171221760
(1S)-4,4,4-trifluoro-1-[2-(trifluoromethoxy)phenyl]butan-1-amine;hydrochloride
CID 171229687
(1R)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171201179
(1S)-1-(2-methoxyphenyl)propane-1,3-diamine
CID 171219974
(1R)-4,4,4-trifluoro-1-(2,4,5-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171199538
(1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171202005
(1S)-1-(2-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171219977
(1S)-1-(2-methoxyphenyl)ethane-1,2-diamine
CID 51699599
(1R)-4,4,4-trifluoro-1-(2-methoxynaphthalen-1-yl)butan-1-amine
CID 171212939
(1S)-4,4,4-trifluoro-1-(2-fluorophenyl)butan-1-amine;hydrochloride
CID 171218619
1-(2-methoxyphenyl)pent-4-en-1-amine
CID 15884723

Frequently Asked Questions

What is the IUPAC name of (1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine?
The IUPAC name of (1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine (CID 171219989) is (1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine.
What is the SMILES notation for (1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine?
The canonical SMILES for (1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine is COc1ccccc1[C@@H](N)CCC(F)(F)F.
What is the InChIKey of (1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine?
The InChIKey is FMYBEAZEGKGTMR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14F3NO/c1-16-10-5-3-2-4-8(10)9(15)6-7-11(12,13)14/h2-5,9H,6-7,15H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine?
(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine has a molecular weight of 233.23 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine is sourced from PubChem (CID 171219989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).