N-[(1S)-1-(4-bromophenyl)ethyl]-3,3,3-trifluoropropan-1-amine

C11H13BrF3N — CID 81359086

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
SMILESC[C@H](NCCC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrF3N/c1-8(16-7-6-11(13,14)15)9-2-4-10(12)5-3-9/h2-5,8,16H,6-7H2,1H3/t8-/m0/s1
InChIKeySXWPBJQTBGAVPE-QMMMGPOBSA-N
MW296.13 g/mol
LogP4.05
Rot. Bonds4

About N-[(1S)-1-(4-bromophenyl)ethyl]-3,3,3-trifluoropropan-1-amine

N-[(1S)-1-(4-bromophenyl)ethyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 81359086) has the molecular formula C11H13BrF3N and a molecular weight of 296.13 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
PubChem CID81359086
Molecular FormulaC11H13BrF3N
Molecular Weight296.13 g/mol
Exact Mass295.02
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
SMILESC[C@H](NCCC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrF3N/c1-8(16-7-6-11(13,14)15)9-2-4-10(12)5-3-9/h2-5,8,16H,6-7H2,1H3/t8-/m0/s1
InChIKeySXWPBJQTBGAVPE-QMMMGPOBSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 172883235
N-[1-(3,5-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 81343670
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 82963086
5-[1-(3,3,3-trifluoropropylamino)ethyl]benzene-1,3-diol
CID 107706521
3,3,3-trifluoro-N-(1-naphthalen-2-ylethyl)propan-1-amine
CID 60696710
N-[(1R)-1-(4-bromophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 30111376
(1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 104863352
1-(4-bromophenyl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanamine
CID 112695735
N-[(1R)-1-(4-bromophenyl)ethyl]nonan-1-amine
CID 81359555
N-[1-(4-bromophenyl)ethyl]-5-methylhexan-1-amine
CID 113287271
1-(4-bromophenyl)-N-[2-(4-fluorophenyl)ethyl]ethanamine
CID 43191748
N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 115513834

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-3,3,3-trifluoropropan-1-amine (CID 81359086) is N-[(1S)-1-(4-bromophenyl)ethyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-3,3,3-trifluoropropan-1-amine is C[C@H](NCCC(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is SXWPBJQTBGAVPE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13BrF3N/c1-8(16-7-6-11(13,14)15)9-2-4-10(12)5-3-9/h2-5,8,16H,6-7H2,1H3/t8-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-3,3,3-trifluoropropan-1-amine?
N-[(1S)-1-(4-bromophenyl)ethyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 296.13 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 81359086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).