1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-amine

C12H17ClFNO — CID 103028732

IUPAC1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-amine
SMILESCOC(C)(C)CC(N)c1ccc(Cl)cc1F
InChIInChI=1S/C12H17ClFNO/c1-12(2,16-3)7-11(15)9-5-4-8(13)6-10(9)14/h4-6,11H,7,15H2,1-3H3
InChIKeyUYZULGZWDWCAGH-UHFFFAOYSA-N
MW245.72 g/mol
LogP3.29
Rot. Bonds4

About 1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-amine

1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-amine (PubChem CID 103028732) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-amine
PubChem CID103028732
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-amine
SMILESCOC(C)(C)CC(N)c1ccc(Cl)cc1F
InChIInChI=1S/C12H17ClFNO/c1-12(2,16-3)7-11(15)9-5-4-8(13)6-10(9)14/h4-6,11H,7,15H2,1-3H3
InChIKeyUYZULGZWDWCAGH-UHFFFAOYSA-N
XLogP3.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-3-(4-chlorophenyl)propan-1-ol
CID 25418153
3-Amino-3-(4-chlorophenyl)propan-1-ol
CID 17039435
1-(4-Chlorophenyl)-2-methoxyethan-1-amine
CID 61552840
1-(4-Chloro-3-fluorophenyl)ethan-1-amine
CID 21934771
(3S)-3-amino-3-(4-chlorophenyl)propan-1-ol hydrochloride
CID 46738188
3-Amino-3-(4-chloro-3-fluorophenyl)propan-1-ol
CID 62387669
1-(4-Chloro-2-fluoro-phenyl)-ethylamine hydrochloride
CID 69246617
(S)-2-Amino-2-(4-chloro-3-fluorophenyl)ethan-1-ol hydrochloride
CID 86712006
1-(3,4-Dichlorophenyl)-3-methoxypropan-1-amine hydrochloride
CID 112756609
(R)-1-(4-Chloro-2-fluorophenyl)ethan-1-amine hydrochloride
CID 137544649
(R)-1-(4-chloro-3-fluorophenyl)ethanamine hydrochloride
CID 44828511
(4-Chlorophenyl)(oxolan-3-yl)methanamine
CID 61271782

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-amine?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-amine (CID 103028732) is 1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-amine.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-amine?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-amine is COC(C)(C)CC(N)c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-amine?
The InChIKey is UYZULGZWDWCAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-12(2,16-3)7-11(15)9-5-4-8(13)6-10(9)14/h4-6,11H,7,15H2,1-3H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-amine?
1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-amine has a molecular weight of 245.72 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-amine is sourced from PubChem (CID 103028732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).