2-[(3-chloro-4-pyridinyl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine

C12H18ClFN2 — CID 112566520

IUPAC2-[(3-chloro-4-pyridinyl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)C(F)(CN)Cc1ccncc1Cl
InChIInChI=1S/C12H18ClFN2/c1-11(2,3)12(14,8-15)6-9-4-5-16-7-10(9)13/h4-5,7H,6,8,15H2,1-3H3
InChIKeyATVLAUWHPCLLRZ-UHFFFAOYSA-N
MW244.74 g/mol
LogP2.99
Rot. Bonds3

About 2-[(3-chloro-4-pyridinyl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine

2-[(3-chloro-4-pyridinyl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine (PubChem CID 112566520) has the molecular formula C12H18ClFN2 and a molecular weight of 244.74 g/mol. Its IUPAC name is 2-[(3-chloro-4-pyridinyl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-chloro-4-pyridinyl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine
PubChem CID112566520
Molecular FormulaC12H18ClFN2
Molecular Weight244.74 g/mol
Exact Mass244.11
IUPAC Name2-[(3-chloro-4-pyridinyl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)C(F)(CN)Cc1ccncc1Cl
InChIInChI=1S/C12H18ClFN2/c1-11(2,3)12(14,8-15)6-9-4-5-16-7-10(9)13/h4-5,7H,6,8,15H2,1-3H3
InChIKeyATVLAUWHPCLLRZ-UHFFFAOYSA-N
XLogP2.99
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-4-pyridinyl)-2-cyclopropyl-2-methylpropan-1-amine
CID 83148617
2-[(2,6-dichlorophenyl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine
CID 112566590
3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal
CID 130705947
1-(3-chloro-4-pyridinyl)-3-(2-fluorophenyl)-2-methylpropan-2-amine
CID 114833502
4-[2-(bromomethyl)-2,3-dimethylbutyl]-3-chloropyridine
CID 83152349
4-[1-(3-chloro-4-pyridinyl)-2-hydroxypropan-2-yl]phenol
CID 83075337
1-(3-chloro-4-pyridinyl)-2-(5-fluoro-2-pyridinyl)propan-2-ol
CID 83125074
1-(3-chloro-4-pyridinyl)-4-methoxy-4-methylpentan-2-amine
CID 103027370
4-(3-bromo-2-cyclopropyl-2-methylpropyl)-3-chloropyridine
CID 83151291
3-chloro-4-(2-chloro-3,3,3-trifluoropropyl)pyridine
CID 112655896
1-(3-chloro-4-pyridinyl)-2-cyclohexylpropan-2-ol
CID 114794962
2-benzyl-1-(3-chloro-4-pyridinyl)butan-2-amine
CID 79014062

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-pyridinyl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine?
The IUPAC name of 2-[(3-chloro-4-pyridinyl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine (CID 112566520) is 2-[(3-chloro-4-pyridinyl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine.
What is the SMILES notation for 2-[(3-chloro-4-pyridinyl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine?
The canonical SMILES for 2-[(3-chloro-4-pyridinyl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine is CC(C)(C)C(F)(CN)Cc1ccncc1Cl.
What is the InChIKey of 2-[(3-chloro-4-pyridinyl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine?
The InChIKey is ATVLAUWHPCLLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2/c1-11(2,3)12(14,8-15)6-9-4-5-16-7-10(9)13/h4-5,7H,6,8,15H2,1-3H3.
What are the key properties of 2-[(3-chloro-4-pyridinyl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine?
2-[(3-chloro-4-pyridinyl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine has a molecular weight of 244.74 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-pyridinyl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 112566520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).