3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylpentan-1-ol

C13H19ClFNO — CID 103761965

IUPAC3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylpentan-1-ol
SMILESCC(C)C(CCO)NCc1cccc(Cl)c1F
InChIInChI=1S/C13H19ClFNO/c1-9(2)12(6-7-17)16-8-10-4-3-5-11(14)13(10)15/h3-5,9,12,16-17H,6-8H2,1-2H3
InChIKeyIOXMIBDKQFOYEK-UHFFFAOYSA-N
MW259.75 g/mol
LogP2.98
Rot. Bonds6

About 3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylpentan-1-ol

3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylpentan-1-ol (PubChem CID 103761965) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylpentan-1-ol
PubChem CID103761965
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylpentan-1-ol
SMILESCC(C)C(CCO)NCc1cccc(Cl)c1F
InChIInChI=1S/C13H19ClFNO/c1-9(2)12(6-7-17)16-8-10-4-3-5-11(14)13(10)15/h3-5,9,12,16-17H,6-8H2,1-2H3
InChIKeyIOXMIBDKQFOYEK-UHFFFAOYSA-N
XLogP2.98
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 114987154
1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentan-3-amine
CID 106353786
1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 102859822
(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120511133
(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]butan-1-ol
CID 96910008
2-[(3-chloro-2-fluorophenyl)methylamino]-N-methylpropanamide
CID 115695872
3-[(2-chloro-3-fluorophenyl)methylamino]butan-1-ol
CID 112652236
3-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 115695888
N-[(3-chloro-2-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 115664149
(1R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-pyridin-2-ylethanamine
CID 104930267
(3R)-3-[(2-chlorophenyl)methylamino]butan-1-ol
CID 103854781
3-[(4-fluorophenyl)methylamino]-4-methylpentan-1-ol
CID 111469148

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylpentan-1-ol?
The IUPAC name of 3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylpentan-1-ol (CID 103761965) is 3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylpentan-1-ol.
What is the SMILES notation for 3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylpentan-1-ol?
The canonical SMILES for 3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylpentan-1-ol is CC(C)C(CCO)NCc1cccc(Cl)c1F.
What is the InChIKey of 3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylpentan-1-ol?
The InChIKey is IOXMIBDKQFOYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-9(2)12(6-7-17)16-8-10-4-3-5-11(14)13(10)15/h3-5,9,12,16-17H,6-8H2,1-2H3.
What are the key properties of 3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylpentan-1-ol?
3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylpentan-1-ol has a molecular weight of 259.75 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylpentan-1-ol is sourced from PubChem (CID 103761965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).