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

C11H15ClFNO — CID 96910008

IUPAC(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cccc(Cl)c1F
InChIInChI=1S/C11H15ClFNO/c1-2-9(7-15)14-6-8-4-3-5-10(12)11(8)13/h3-5,9,14-15H,2,6-7H2,1H3/t9-/m0/s1
InChIKeyOQNVFFGTCLTAPX-VIFPVBQESA-N
MW231.70 g/mol
LogP2.34
Rot. Bonds5

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

(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]butan-1-ol (PubChem CID 96910008) has the molecular formula C11H15ClFNO and a molecular weight of 231.70 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-2-fluorophenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]butan-1-ol
PubChem CID96910008
Molecular FormulaC11H15ClFNO
Molecular Weight231.70 g/mol
Exact Mass231.08
IUPAC Name(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cccc(Cl)c1F
InChIInChI=1S/C11H15ClFNO/c1-2-9(7-15)14-6-8-4-3-5-10(12)11(8)13/h3-5,9,14-15H,2,6-7H2,1H3/t9-/m0/s1
InChIKeyOQNVFFGTCLTAPX-VIFPVBQESA-N
XLogP2.34
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(2,3-difluorophenyl)methylamino]butan-1-ol
CID 93043909
(2S)-2-[(2,3-dichlorophenyl)methylamino]butan-1-ol
CID 40726436
(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 114987154
2-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenol
CID 15278079
(2R)-2-[(5-chloro-2-fluorophenyl)methylamino]butan-1-ol
CID 96910013
3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylpentan-1-ol
CID 103761965
(2R)-2-(naphthalen-1-ylmethylamino)butan-1-ol
CID 918808
3-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 115695888
3-[(2,3-dichlorophenyl)methylamino]pentan-1-ol
CID 115644707
1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 102859822
(2R)-2-[(2,5-dichlorophenyl)methylamino]butan-1-ol
CID 96919096
2-[(3-chloro-2-fluorophenyl)methylamino]-N-methylpropanamide
CID 115695872

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-2-fluorophenyl)methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[(3-chloro-2-fluorophenyl)methylamino]butan-1-ol (CID 96910008) is (2S)-2-[(3-chloro-2-fluorophenyl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(3-chloro-2-fluorophenyl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[(3-chloro-2-fluorophenyl)methylamino]butan-1-ol is CC[C@@H](CO)NCc1cccc(Cl)c1F.
What is the InChIKey of (2S)-2-[(3-chloro-2-fluorophenyl)methylamino]butan-1-ol?
The InChIKey is OQNVFFGTCLTAPX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15ClFNO/c1-2-9(7-15)14-6-8-4-3-5-10(12)11(8)13/h3-5,9,14-15H,2,6-7H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-2-fluorophenyl)methylamino]butan-1-ol?
(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]butan-1-ol has a molecular weight of 231.70 g/mol, XLogP of 2.34, 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]butan-1-ol is sourced from PubChem (CID 96910008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).