3-[(5-chloro-2-fluorophenyl)methylamino]-N-propan-2-ylbutanamide

C14H20ClFN2O — CID 84590072

IUPAC3-[(5-chloro-2-fluorophenyl)methylamino]-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)CC(C)NCc1cc(Cl)ccc1F
InChIInChI=1S/C14H20ClFN2O/c1-9(2)18-14(19)6-10(3)17-8-11-7-12(15)4-5-13(11)16/h4-5,7,9-10,17H,6,8H2,1-3H3,(H,18,19)
InChIKeyDFBPQFJJJOCPBL-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.87
Rot. Bonds6

About 3-[(5-chloro-2-fluorophenyl)methylamino]-N-propan-2-ylbutanamide

3-[(5-chloro-2-fluorophenyl)methylamino]-N-propan-2-ylbutanamide (PubChem CID 84590072) has the molecular formula C14H20ClFN2O and a molecular weight of 286.78 g/mol. Its IUPAC name is 3-[(5-chloro-2-fluorophenyl)methylamino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name3-[(5-chloro-2-fluorophenyl)methylamino]-N-propan-2-ylbutanamide
PubChem CID84590072
Molecular FormulaC14H20ClFN2O
Molecular Weight286.78 g/mol
Exact Mass286.12
IUPAC Name3-[(5-chloro-2-fluorophenyl)methylamino]-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)CC(C)NCc1cc(Cl)ccc1F
InChIInChI=1S/C14H20ClFN2O/c1-9(2)18-14(19)6-10(3)17-8-11-7-12(15)4-5-13(11)16/h4-5,7,9-10,17H,6,8H2,1-3H3,(H,18,19)
InChIKeyDFBPQFJJJOCPBL-UHFFFAOYSA-N
XLogP2.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-fluorophenyl)methylamino]-N-propan-2-ylbutanamide?
The IUPAC name of 3-[(5-chloro-2-fluorophenyl)methylamino]-N-propan-2-ylbutanamide (CID 84590072) is 3-[(5-chloro-2-fluorophenyl)methylamino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 3-[(5-chloro-2-fluorophenyl)methylamino]-N-propan-2-ylbutanamide?
The canonical SMILES for 3-[(5-chloro-2-fluorophenyl)methylamino]-N-propan-2-ylbutanamide is CC(C)NC(=O)CC(C)NCc1cc(Cl)ccc1F.
What is the InChIKey of 3-[(5-chloro-2-fluorophenyl)methylamino]-N-propan-2-ylbutanamide?
The InChIKey is DFBPQFJJJOCPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O/c1-9(2)18-14(19)6-10(3)17-8-11-7-12(15)4-5-13(11)16/h4-5,7,9-10,17H,6,8H2,1-3H3,(H,18,19).
What are the key properties of 3-[(5-chloro-2-fluorophenyl)methylamino]-N-propan-2-ylbutanamide?
3-[(5-chloro-2-fluorophenyl)methylamino]-N-propan-2-ylbutanamide has a molecular weight of 286.78 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-fluorophenyl)methylamino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 84590072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).