3-(aminomethyl)-4-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol

C12H17ClFNO — CID 102863427

IUPAC3-(aminomethyl)-4-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol
SMILESCC(O)C(C)(CN)Cc1cccc(Cl)c1F
InChIInChI=1S/C12H17ClFNO/c1-8(16)12(2,7-15)6-9-4-3-5-10(13)11(9)14/h3-5,8,16H,6-7,15H2,1-2H3
InChIKeyGVNBLFXDDAIUQJ-UHFFFAOYSA-N
MW245.72 g/mol
LogP2.37
Rot. Bonds4

About 3-(aminomethyl)-4-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol

3-(aminomethyl)-4-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol (PubChem CID 102863427) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name3-(aminomethyl)-4-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol
PubChem CID102863427
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name3-(aminomethyl)-4-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol
SMILESCC(O)C(C)(CN)Cc1cccc(Cl)c1F
InChIInChI=1S/C12H17ClFNO/c1-8(16)12(2,7-15)6-9-4-3-5-10(13)11(9)14/h3-5,8,16H,6-7,15H2,1-2H3
InChIKeyGVNBLFXDDAIUQJ-UHFFFAOYSA-N
XLogP2.37
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(aminomethyl)-4-(2,3-dichlorophenyl)-3-methylbutan-2-ol
CID 107310643
2-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine
CID 102864838
3-(aminomethyl)-4-(2,6-difluorophenyl)-3-methylbutan-2-ol
CID 114934759
3-(aminomethyl)-3-methyl-4-(2-methylphenyl)butan-2-ol
CID 65392997
1-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 82803053
1-(3-chloro-2-fluorophenyl)butane-2,3-diol
CID 103452798
1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene
CID 102863972
4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol
CID 102857067
4-(3-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 102864418
2-[(3-chloro-2-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol
CID 102863925
N-[2-[(3-chloro-2-fluorophenyl)methyl]-2,3-dimethylbutyl]cyclopropanamine
CID 102859251
1-amino-3-(3-chloro-2-fluorophenyl)-2-cyclopropylpropan-2-ol
CID 102857003

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol?
The IUPAC name of 3-(aminomethyl)-4-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol (CID 102863427) is 3-(aminomethyl)-4-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol.
What is the SMILES notation for 3-(aminomethyl)-4-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol?
The canonical SMILES for 3-(aminomethyl)-4-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol is CC(O)C(C)(CN)Cc1cccc(Cl)c1F.
What is the InChIKey of 3-(aminomethyl)-4-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol?
The InChIKey is GVNBLFXDDAIUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-8(16)12(2,7-15)6-9-4-3-5-10(13)11(9)14/h3-5,8,16H,6-7,15H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol?
3-(aminomethyl)-4-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol has a molecular weight of 245.72 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol is sourced from PubChem (CID 102863427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).