1-(4-butan-2-ylphenyl)-1-(2-chloro-3-fluorophenyl)-N-methylmethanamine

C18H21ClFN — CID 81454136

IUPAC1-(4-butan-2-ylphenyl)-1-(2-chloro-3-fluorophenyl)-N-methylmethanamine
SMILESCCC(C)c1ccc(C(NC)c2cccc(F)c2Cl)cc1
InChIInChI=1S/C18H21ClFN/c1-4-12(2)13-8-10-14(11-9-13)18(21-3)15-6-5-7-16(20)17(15)19/h5-12,18,21H,4H2,1-3H3
InChIKeyXSKHFJBRSHYMOM-UHFFFAOYSA-N
MW305.82 g/mol
LogP5.30
Rot. Bonds5

About 1-(4-butan-2-ylphenyl)-1-(2-chloro-3-fluorophenyl)-N-methylmethanamine

1-(4-butan-2-ylphenyl)-1-(2-chloro-3-fluorophenyl)-N-methylmethanamine (PubChem CID 81454136) has the molecular formula C18H21ClFN and a molecular weight of 305.82 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-1-(2-chloro-3-fluorophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-1-(2-chloro-3-fluorophenyl)-N-methylmethanamine
PubChem CID81454136
Molecular FormulaC18H21ClFN
Molecular Weight305.82 g/mol
Exact Mass305.13
IUPAC Name1-(4-butan-2-ylphenyl)-1-(2-chloro-3-fluorophenyl)-N-methylmethanamine
SMILESCCC(C)c1ccc(C(NC)c2cccc(F)c2Cl)cc1
InChIInChI=1S/C18H21ClFN/c1-4-12(2)13-8-10-14(11-9-13)18(21-3)15-6-5-7-16(20)17(15)19/h5-12,18,21H,4H2,1-3H3
InChIKeyXSKHFJBRSHYMOM-UHFFFAOYSA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.82
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-butan-2-ylphenyl)-1-(2,4-difluorophenyl)-N-methylmethanamine
CID 43483072
1-(2-chloro-3-fluorophenyl)-N,2-dimethylbutan-1-amine
CID 105017259
1-(4-butan-2-ylphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 63509751
1-(4-butan-2-ylphenyl)-N-methyl-1-phenylmethanamine
CID 43483039
1-(4-butan-2-ylphenyl)-1-(3,4-difluorophenyl)-N-methylmethanamine
CID 43483063
1-(2,3-dichlorophenyl)-1-(4-ethylphenyl)-N-methylmethanamine
CID 43484734
1-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-difluorobenzene
CID 63430545
N-[(2-chloro-3-fluorophenyl)-(2-chlorophenyl)methyl]ethanamine
CID 115801146
2-chloro-1-fluoro-3-pentan-2-ylbenzene
CID 166688461
1-(2-chloro-6-fluorophenyl)-1-(2,3-dichlorophenyl)-N-methylmethanamine
CID 115851434
N-[(2-chloro-3-fluorophenyl)-(2-fluorophenyl)methyl]ethanamine
CID 115827914
N-[(2-chloro-3-fluorophenyl)-(2,6-difluorophenyl)methyl]ethanamine
CID 115859759

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-1-(2-chloro-3-fluorophenyl)-N-methylmethanamine?
The IUPAC name of 1-(4-butan-2-ylphenyl)-1-(2-chloro-3-fluorophenyl)-N-methylmethanamine (CID 81454136) is 1-(4-butan-2-ylphenyl)-1-(2-chloro-3-fluorophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-1-(2-chloro-3-fluorophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-1-(2-chloro-3-fluorophenyl)-N-methylmethanamine is CCC(C)c1ccc(C(NC)c2cccc(F)c2Cl)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-1-(2-chloro-3-fluorophenyl)-N-methylmethanamine?
The InChIKey is XSKHFJBRSHYMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN/c1-4-12(2)13-8-10-14(11-9-13)18(21-3)15-6-5-7-16(20)17(15)19/h5-12,18,21H,4H2,1-3H3.
What are the key properties of 1-(4-butan-2-ylphenyl)-1-(2-chloro-3-fluorophenyl)-N-methylmethanamine?
1-(4-butan-2-ylphenyl)-1-(2-chloro-3-fluorophenyl)-N-methylmethanamine has a molecular weight of 305.82 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-1-(2-chloro-3-fluorophenyl)-N-methylmethanamine is sourced from PubChem (CID 81454136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).