(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine

C13H13BrFNO — CID 81437435

IUPAC(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine
SMILESC[C@H](NCc1ccc(Br)c(F)c1)c1ccco1
InChIInChI=1S/C13H13BrFNO/c1-9(13-3-2-6-17-13)16-8-10-4-5-11(14)12(15)7-10/h2-7,9,16H,8H2,1H3/t9-/m0/s1
InChIKeyQOIJQVLKNYFDSD-VIFPVBQESA-N
MW298.16 g/mol
LogP4.03
Rot. Bonds4

About (1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine

(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine (PubChem CID 81437435) has the molecular formula C13H13BrFNO and a molecular weight of 298.16 g/mol. Its IUPAC name is (1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine
PubChem CID81437435
Molecular FormulaC13H13BrFNO
Molecular Weight298.16 g/mol
Exact Mass297.02
IUPAC Name(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine
SMILESC[C@H](NCc1ccc(Br)c(F)c1)c1ccco1
InChIInChI=1S/C13H13BrFNO/c1-9(13-3-2-6-17-13)16-8-10-4-5-11(14)12(15)7-10/h2-7,9,16H,8H2,1H3/t9-/m0/s1
InChIKeyQOIJQVLKNYFDSD-VIFPVBQESA-N
XLogP4.03
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,4-dibromophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 115692983
(1R)-N-[(4-bromo-3-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 114076601
(1S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81402570
(1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81399549
N-[(4-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 43178684
N-[(4-bromo-3-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine
CID 81002706
methyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
CID 106700305
(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81436844
(1S)-N-[(3,4-dichlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81403339
(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromophenyl)ethanamine
CID 81437241
(1R)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81403419
(1R)-N-[(2-bromo-5-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81403407

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine?
The IUPAC name of (1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine (CID 81437435) is (1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine.
What is the SMILES notation for (1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine?
The canonical SMILES for (1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine is C[C@H](NCc1ccc(Br)c(F)c1)c1ccco1.
What is the InChIKey of (1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine?
The InChIKey is QOIJQVLKNYFDSD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13BrFNO/c1-9(13-3-2-6-17-13)16-8-10-4-5-11(14)12(15)7-10/h2-7,9,16H,8H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine?
(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine has a molecular weight of 298.16 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine is sourced from PubChem (CID 81437435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).