(2S)-N-butyl-N-chloro-3,3,3-trifluoro-2-methoxy-2-methylpropanamide

C9H15ClF3NO2 — CID 170016550

IUPAC(2S)-N-butyl-N-chloro-3,3,3-trifluoro-2-methoxy-2-methylpropanamide
SMILESCCCCN(Cl)C(=O)[C@](C)(OC)C(F)(F)F
InChIInChI=1S/C9H15ClF3NO2/c1-4-5-6-14(10)7(15)8(2,16-3)9(11,12)13/h4-6H2,1-3H3/t8-/m0/s1
InChIKeyXMXNSHOAZCPARG-QMMMGPOBSA-N
MW261.67 g/mol
LogP2.74
Rot. Bonds5

About (2S)-N-butyl-N-chloro-3,3,3-trifluoro-2-methoxy-2-methylpropanamide

(2S)-N-butyl-N-chloro-3,3,3-trifluoro-2-methoxy-2-methylpropanamide (PubChem CID 170016550) has the molecular formula C9H15ClF3NO2 and a molecular weight of 261.67 g/mol. Its IUPAC name is (2S)-N-butyl-N-chloro-3,3,3-trifluoro-2-methoxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-N-chloro-3,3,3-trifluoro-2-methoxy-2-methylpropanamide
PubChem CID170016550
Molecular FormulaC9H15ClF3NO2
Molecular Weight261.67 g/mol
Exact Mass261.07
IUPAC Name(2S)-N-butyl-N-chloro-3,3,3-trifluoro-2-methoxy-2-methylpropanamide
SMILESCCCCN(Cl)C(=O)[C@](C)(OC)C(F)(F)F
InChIInChI=1S/C9H15ClF3NO2/c1-4-5-6-14(10)7(15)8(2,16-3)9(11,12)13/h4-6H2,1-3H3/t8-/m0/s1
InChIKeyXMXNSHOAZCPARG-QMMMGPOBSA-N
XLogP2.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-N-chloro-3,3,3-trifluoro-2-methoxy-2-methylpropanamide?
The IUPAC name of (2S)-N-butyl-N-chloro-3,3,3-trifluoro-2-methoxy-2-methylpropanamide (CID 170016550) is (2S)-N-butyl-N-chloro-3,3,3-trifluoro-2-methoxy-2-methylpropanamide.
What is the SMILES notation for (2S)-N-butyl-N-chloro-3,3,3-trifluoro-2-methoxy-2-methylpropanamide?
The canonical SMILES for (2S)-N-butyl-N-chloro-3,3,3-trifluoro-2-methoxy-2-methylpropanamide is CCCCN(Cl)C(=O)[C@](C)(OC)C(F)(F)F.
What is the InChIKey of (2S)-N-butyl-N-chloro-3,3,3-trifluoro-2-methoxy-2-methylpropanamide?
The InChIKey is XMXNSHOAZCPARG-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15ClF3NO2/c1-4-5-6-14(10)7(15)8(2,16-3)9(11,12)13/h4-6H2,1-3H3/t8-/m0/s1.
What are the key properties of (2S)-N-butyl-N-chloro-3,3,3-trifluoro-2-methoxy-2-methylpropanamide?
(2S)-N-butyl-N-chloro-3,3,3-trifluoro-2-methoxy-2-methylpropanamide has a molecular weight of 261.67 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-N-chloro-3,3,3-trifluoro-2-methoxy-2-methylpropanamide is sourced from PubChem (CID 170016550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).