(1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine

C13H13ClFNO — CID 104928554

IUPAC(1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine
SMILESC[C@H](NCc1cc(F)cc(Cl)c1)c1ccco1
InChIInChI=1S/C13H13ClFNO/c1-9(13-3-2-4-17-13)16-8-10-5-11(14)7-12(15)6-10/h2-7,9,16H,8H2,1H3/t9-/m0/s1
InChIKeyRPOWSSCSPKZWGE-VIFPVBQESA-N
MW253.70 g/mol
LogP3.92
Rot. Bonds4

About (1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine

(1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine (PubChem CID 104928554) has the molecular formula C13H13ClFNO and a molecular weight of 253.70 g/mol. Its IUPAC name is (1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine
PubChem CID104928554
Molecular FormulaC13H13ClFNO
Molecular Weight253.70 g/mol
Exact Mass253.07
IUPAC Name(1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine
SMILESC[C@H](NCc1cc(F)cc(Cl)c1)c1ccco1
InChIInChI=1S/C13H13ClFNO/c1-9(13-3-2-4-17-13)16-8-10-5-11(14)7-12(15)6-10/h2-7,9,16H,8H2,1H3/t9-/m0/s1
InChIKeyRPOWSSCSPKZWGE-VIFPVBQESA-N
XLogP3.92
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 43178684
N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 114452647
(1R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 104928542
(1S)-N-[(3,4-dichlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81403339
(1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 104928541
(1R)-N-[(2,5-difluorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81402970
(1S)-N-[(3-chloro-4-methylphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 106816999
1-(3-bromophenyl)-N-[(3-chloro-5-fluorophenyl)methyl]ethanamine
CID 114452325
(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81437435
(1R)-N-[(4-bromo-3-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 114076601
(1S)-N-[(2,4-dichlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81403890
N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-1-(furan-2-yl)ethanamine
CID 11233153

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine?
The IUPAC name of (1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine (CID 104928554) is (1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine.
What is the SMILES notation for (1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine?
The canonical SMILES for (1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine is C[C@H](NCc1cc(F)cc(Cl)c1)c1ccco1.
What is the InChIKey of (1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine?
The InChIKey is RPOWSSCSPKZWGE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13ClFNO/c1-9(13-3-2-4-17-13)16-8-10-5-11(14)7-12(15)6-10/h2-7,9,16H,8H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine?
(1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine has a molecular weight of 253.70 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine is sourced from PubChem (CID 104928554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).