(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine

C10H8BrF6N — CID 171226723

IUPAC(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
SMILESN[C@@H](CC(F)(F)F)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C10H8BrF6N/c11-7-2-5(8(18)4-9(12,13)14)1-6(3-7)10(15,16)17/h1-3,8H,4,18H2/t8-/m0/s1
InChIKeyKFYSRVQEWXQGFP-QMMMGPOBSA-N
MW336.07 g/mol
LogP4.42
Rot. Bonds2

About (1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine

(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 171226723) has the molecular formula C10H8BrF6N and a molecular weight of 336.07 g/mol. Its IUPAC name is (1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
PubChem CID171226723
Molecular FormulaC10H8BrF6N
Molecular Weight336.07 g/mol
Exact Mass334.97
IUPAC Name(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
SMILESN[C@@H](CC(F)(F)F)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C10H8BrF6N/c11-7-2-5(8(18)4-9(12,13)14)1-6(3-7)10(15,16)17/h1-3,8H,4,18H2/t8-/m0/s1
InChIKeyKFYSRVQEWXQGFP-QMMMGPOBSA-N
XLogP4.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.07
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171218097
(2S)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]ethanol
CID 66515645
(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171215302
(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171226710
4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid
CID 117116026
ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 130177157
(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 131485773
methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242048
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 171218098
4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2,6-dibromophenol;hydrochloride
CID 171219523
2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]ethanol
CID 70189456
(2R,3R)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171263130

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of (1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine (CID 171226723) is (1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for (1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for (1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine is N[C@@H](CC(F)(F)F)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of (1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is KFYSRVQEWXQGFP-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H8BrF6N/c11-7-2-5(8(18)4-9(12,13)14)1-6(3-7)10(15,16)17/h1-3,8H,4,18H2/t8-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine?
(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 336.07 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 171226723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).