1-(3-chloro-2-fluorophenyl)-N-methylundecan-2-amine

C18H29ClFN — CID 82789169

IUPAC1-(3-chloro-2-fluorophenyl)-N-methylundecan-2-amine
SMILESCCCCCCCCCC(Cc1cccc(Cl)c1F)NC
InChIInChI=1S/C18H29ClFN/c1-3-4-5-6-7-8-9-12-16(21-2)14-15-11-10-13-17(19)18(15)20/h10-11,13,16,21H,3-9,12,14H2,1-2H3
InChIKeyULMUPAKIWSOMTR-UHFFFAOYSA-N
MW313.89 g/mol
LogP5.75
Rot. Bonds11

About 1-(3-chloro-2-fluorophenyl)-N-methylundecan-2-amine

1-(3-chloro-2-fluorophenyl)-N-methylundecan-2-amine (PubChem CID 82789169) has the molecular formula C18H29ClFN and a molecular weight of 313.89 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N-methylundecan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-N-methylundecan-2-amine
PubChem CID82789169
Molecular FormulaC18H29ClFN
Molecular Weight313.89 g/mol
Exact Mass313.20
IUPAC Name1-(3-chloro-2-fluorophenyl)-N-methylundecan-2-amine
SMILESCCCCCCCCCC(Cc1cccc(Cl)c1F)NC
InChIInChI=1S/C18H29ClFN/c1-3-4-5-6-7-8-9-12-16(21-2)14-15-11-10-13-17(19)18(15)20/h10-11,13,16,21H,3-9,12,14H2,1-2H3
InChIKeyULMUPAKIWSOMTR-UHFFFAOYSA-N
XLogP5.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.89
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-fluorophenyl)-N-methylheptan-2-amine
CID 82805674
1-(3-chloro-2-fluorophenyl)-N-ethylheptan-2-amine
CID 82806799
1-(2-chlorophenyl)-N-methyldodecan-2-amine
CID 63414970
1-(2-chlorophenyl)-N-methylundecan-2-amine
CID 63415015
1-(3-chloro-2-fluorophenyl)octan-2-amine
CID 82806578
1-(3-chloro-2-fluorophenyl)dodecan-2-amine
CID 82789502
1-(3-chloro-2-fluorophenyl)nonan-2-ol
CID 82803298
1-(3-chloro-2-fluorophenyl)decan-2-ol
CID 82803410
1-(3-chloro-2-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
CID 102857611
6-(3-chloro-2-fluorophenyl)-N-methylhexan-3-amine
CID 102862081
1-(2-chloro-3-fluorophenyl)-3-(3-chloro-2-fluorophenyl)-N-methylpropan-2-amine
CID 115983977
1-(3-chloro-2-fluorophenyl)-3-ethoxy-N-methylpropan-2-amine
CID 82805467

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-methylundecan-2-amine?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-methylundecan-2-amine (CID 82789169) is 1-(3-chloro-2-fluorophenyl)-N-methylundecan-2-amine.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N-methylundecan-2-amine?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N-methylundecan-2-amine is CCCCCCCCCC(Cc1cccc(Cl)c1F)NC.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N-methylundecan-2-amine?
The InChIKey is ULMUPAKIWSOMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClFN/c1-3-4-5-6-7-8-9-12-16(21-2)14-15-11-10-13-17(19)18(15)20/h10-11,13,16,21H,3-9,12,14H2,1-2H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-N-methylundecan-2-amine?
1-(3-chloro-2-fluorophenyl)-N-methylundecan-2-amine has a molecular weight of 313.89 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-N-methylundecan-2-amine is sourced from PubChem (CID 82789169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).