(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol

C12H17ClFNO — CID 114987154

IUPAC(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NCc1cccc(Cl)c1F
InChIInChI=1S/C12H17ClFNO/c1-8(2)11(7-16)15-6-9-4-3-5-10(13)12(9)14/h3-5,8,11,15-16H,6-7H2,1-2H3/t11-/m1/s1
InChIKeyYULAFPNQVQPLGO-LLVKDONJSA-N
MW245.72 g/mol
LogP2.59
Rot. Bonds5

About (2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol

(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol (PubChem CID 114987154) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol
PubChem CID114987154
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NCc1cccc(Cl)c1F
InChIInChI=1S/C12H17ClFNO/c1-8(2)11(7-16)15-6-9-4-3-5-10(13)12(9)14/h3-5,8,11,15-16H,6-7H2,1-2H3/t11-/m1/s1
InChIKeyYULAFPNQVQPLGO-LLVKDONJSA-N
XLogP2.59
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylpentan-1-ol
CID 103761965
1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 102859822
1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentan-3-amine
CID 106353786
(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]butan-1-ol
CID 96910008
2-[(2-fluoro-3-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 104791915
(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120511133
3-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 115695888
2-[(3-chloro-2-fluorophenyl)methylamino]-N-methylpropanamide
CID 115695872
N-[(3-chloro-2-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 115664149
2-[(3-chloro-2-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115664155
(1R)-1-(2-bromophenyl)-N-[(3-chloro-2-fluorophenyl)methyl]ethanamine
CID 104930257
(1R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 104930243

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol (CID 114987154) is (2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol is CC(C)[C@@H](CO)NCc1cccc(Cl)c1F.
What is the InChIKey of (2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol?
The InChIKey is YULAFPNQVQPLGO-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-8(2)11(7-16)15-6-9-4-3-5-10(13)12(9)14/h3-5,8,11,15-16H,6-7H2,1-2H3/t11-/m1/s1.
What are the key properties of (2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol?
(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol has a molecular weight of 245.72 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 114987154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).