(1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine

C12H15ClF3NO2 — CID 171202005

IUPAC(1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine
SMILESCOc1ccc([C@H](N)CCC(F)(F)F)c(Cl)c1OC
InChIInChI=1S/C12H15ClF3NO2/c1-18-9-4-3-7(10(13)11(9)19-2)8(17)5-6-12(14,15)16/h3-4,8H,5-6,17H2,1-2H3/t8-/m1/s1
InChIKeyDTVHLZXHZBWQRN-MRVPVSSYSA-N
MW297.70 g/mol
LogP3.70
Rot. Bonds5

About (1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine

(1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine (PubChem CID 171202005) has the molecular formula C12H15ClF3NO2 and a molecular weight of 297.70 g/mol. Its IUPAC name is (1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name(1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine
PubChem CID171202005
Molecular FormulaC12H15ClF3NO2
Molecular Weight297.70 g/mol
Exact Mass297.07
IUPAC Name(1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine
SMILESCOc1ccc([C@H](N)CCC(F)(F)F)c(Cl)c1OC
InChIInChI=1S/C12H15ClF3NO2/c1-18-9-4-3-7(10(13)11(9)19-2)8(17)5-6-12(14,15)16/h3-4,8H,5-6,17H2,1-2H3/t8-/m1/s1
InChIKeyDTVHLZXHZBWQRN-MRVPVSSYSA-N
XLogP3.70
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 171221538
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pent-4-en-1-amine
CID 171221566
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride
CID 171221531
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine
CID 171221545
(1R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
CID 171200452
(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
CID 171219989
4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine
CID 115850047
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171240329
1-(2,3-dichloro-4-methoxyphenyl)propane-1,3-diamine
CID 116932842
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine
CID 171247035
1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163637
3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol
CID 116831304

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of (1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine (CID 171202005) is (1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for (1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for (1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine is COc1ccc([C@H](N)CCC(F)(F)F)c(Cl)c1OC.
What is the InChIKey of (1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine?
The InChIKey is DTVHLZXHZBWQRN-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15ClF3NO2/c1-18-9-4-3-7(10(13)11(9)19-2)8(17)5-6-12(14,15)16/h3-4,8H,5-6,17H2,1-2H3/t8-/m1/s1.
What are the key properties of (1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine?
(1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine has a molecular weight of 297.70 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 171202005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).