1-butan-2-yl-4-(4-fluorophenyl)benzene;phenylmethanamine

C23H26FN — CID 70595224

IUPAC1-butan-2-yl-4-(4-fluorophenyl)benzene;phenylmethanamine
SMILESCCC(C)c1ccc(-c2ccc(F)cc2)cc1.NCc1ccccc1
InChIInChI=1S/C16H17F.C7H9N/c1-3-12(2)13-4-6-14(7-5-13)15-8-10-16(17)11-9-15;8-6-7-4-2-1-3-5-7/h4-12H,3H2,1-2H3;1-5H,6,8H2
InChIKeyUIMBULWOEVNSMN-UHFFFAOYSA-N
MW335.47 g/mol
LogP6.15
Rot. Bonds4

About 1-butan-2-yl-4-(4-fluorophenyl)benzene;phenylmethanamine

1-butan-2-yl-4-(4-fluorophenyl)benzene;phenylmethanamine (PubChem CID 70595224) has the molecular formula C23H26FN and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-butan-2-yl-4-(4-fluorophenyl)benzene;phenylmethanamine.

Molecular Properties

Compound Name1-butan-2-yl-4-(4-fluorophenyl)benzene;phenylmethanamine
PubChem CID70595224
Molecular FormulaC23H26FN
Molecular Weight335.47 g/mol
Exact Mass335.20
IUPAC Name1-butan-2-yl-4-(4-fluorophenyl)benzene;phenylmethanamine
SMILESCCC(C)c1ccc(-c2ccc(F)cc2)cc1.NCc1ccccc1
InChIInChI=1S/C16H17F.C7H9N/c1-3-12(2)13-4-6-14(7-5-13)15-8-10-16(17)11-9-15;8-6-7-4-2-1-3-5-7/h4-12H,3H2,1-2H3;1-5H,6,8H2
InChIKeyUIMBULWOEVNSMN-UHFFFAOYSA-N
XLogP6.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.47
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(4-fluorophenyl)benzene;phenylmethanamine?
The IUPAC name of 1-butan-2-yl-4-(4-fluorophenyl)benzene;phenylmethanamine (CID 70595224) is 1-butan-2-yl-4-(4-fluorophenyl)benzene;phenylmethanamine.
What is the SMILES notation for 1-butan-2-yl-4-(4-fluorophenyl)benzene;phenylmethanamine?
The canonical SMILES for 1-butan-2-yl-4-(4-fluorophenyl)benzene;phenylmethanamine is CCC(C)c1ccc(-c2ccc(F)cc2)cc1.NCc1ccccc1.
What is the InChIKey of 1-butan-2-yl-4-(4-fluorophenyl)benzene;phenylmethanamine?
The InChIKey is UIMBULWOEVNSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F.C7H9N/c1-3-12(2)13-4-6-14(7-5-13)15-8-10-16(17)11-9-15;8-6-7-4-2-1-3-5-7/h4-12H,3H2,1-2H3;1-5H,6,8H2.
What are the key properties of 1-butan-2-yl-4-(4-fluorophenyl)benzene;phenylmethanamine?
1-butan-2-yl-4-(4-fluorophenyl)benzene;phenylmethanamine has a molecular weight of 335.47 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(4-fluorophenyl)benzene;phenylmethanamine is sourced from PubChem (CID 70595224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).