N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-difluoro-2-phenylethanamine

C16H16BrF2N — CID 104893366

IUPACN-[(1S)-1-(3-bromophenyl)ethyl]-2,2-difluoro-2-phenylethanamine
SMILESC[C@H](NCC(F)(F)c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C16H16BrF2N/c1-12(13-6-5-9-15(17)10-13)20-11-16(18,19)14-7-3-2-4-8-14/h2-10,12,20H,11H2,1H3/t12-/m0/s1
InChIKeyIXQDTQZOJNOFIV-LBPRGKRZSA-N
MW340.21 g/mol
LogP4.89
Rot. Bonds5

About N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-difluoro-2-phenylethanamine

N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-difluoro-2-phenylethanamine (PubChem CID 104893366) has the molecular formula C16H16BrF2N and a molecular weight of 340.21 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-difluoro-2-phenylethanamine.

Molecular Properties

Compound NameN-[(1S)-1-(3-bromophenyl)ethyl]-2,2-difluoro-2-phenylethanamine
PubChem CID104893366
Molecular FormulaC16H16BrF2N
Molecular Weight340.21 g/mol
Exact Mass339.04
IUPAC NameN-[(1S)-1-(3-bromophenyl)ethyl]-2,2-difluoro-2-phenylethanamine
SMILESC[C@H](NCC(F)(F)c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C16H16BrF2N/c1-12(13-6-5-9-15(17)10-13)20-11-16(18,19)14-7-3-2-4-8-14/h2-10,12,20H,11H2,1H3/t12-/m0/s1
InChIKeyIXQDTQZOJNOFIV-LBPRGKRZSA-N
XLogP4.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(3-bromophenyl)ethyl]-2,2,2-trifluoroethanamine
CID 24697682
N-[1-(3-bromophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 61166809
3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol
CID 81381755
N-[(3-bromophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 43221563
N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 115513834
N-[1-(3-bromophenyl)ethyl]-3-phenylpropan-1-amine
CID 43094769
(1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891274
N-[(3-bromophenyl)methyl]-1-phenylethanamine
CID 2756844
N-[(1S)-1-(3-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81381421
2,2-difluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-phenylethanamine
CID 104893371
(2R)-1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propan-2-ol
CID 93082223
N-[1-(3-bromophenyl)ethyl]-3-methylbutan-1-amine
CID 43193038

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-difluoro-2-phenylethanamine?
The IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-difluoro-2-phenylethanamine (CID 104893366) is N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-difluoro-2-phenylethanamine.
What is the SMILES notation for N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-difluoro-2-phenylethanamine?
The canonical SMILES for N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-difluoro-2-phenylethanamine is C[C@H](NCC(F)(F)c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-difluoro-2-phenylethanamine?
The InChIKey is IXQDTQZOJNOFIV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16BrF2N/c1-12(13-6-5-9-15(17)10-13)20-11-16(18,19)14-7-3-2-4-8-14/h2-10,12,20H,11H2,1H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-difluoro-2-phenylethanamine?
N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-difluoro-2-phenylethanamine has a molecular weight of 340.21 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-difluoro-2-phenylethanamine is sourced from PubChem (CID 104893366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).