(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropan-1-amine

C11H13ClF3NO — CID 171313975

IUPAC(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropan-1-amine
SMILESCCOc1c(F)cc([C@H](N)CC(F)F)cc1Cl
InChIInChI=1S/C11H13ClF3NO/c1-2-17-11-7(12)3-6(4-8(11)13)9(16)5-10(14)15/h3-4,9-10H,2,5,16H2,1H3/t9-/m1/s1
InChIKeyCZVHBDXLNSPVAC-SECBINFHSA-N
MW267.68 g/mol
LogP3.53
Rot. Bonds5

About (1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropan-1-amine

(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropan-1-amine (PubChem CID 171313975) has the molecular formula C11H13ClF3NO and a molecular weight of 267.68 g/mol. Its IUPAC name is (1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropan-1-amine.

Molecular Properties

Compound Name(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropan-1-amine
PubChem CID171313975
Molecular FormulaC11H13ClF3NO
Molecular Weight267.68 g/mol
Exact Mass267.06
IUPAC Name(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropan-1-amine
SMILESCCOc1c(F)cc([C@H](N)CC(F)F)cc1Cl
InChIInChI=1S/C11H13ClF3NO/c1-2-17-11-7(12)3-6(4-8(11)13)9(16)5-10(14)15/h3-4,9-10H,2,5,16H2,1H3/t9-/m1/s1
InChIKeyCZVHBDXLNSPVAC-SECBINFHSA-N
XLogP3.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.68
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride
CID 171234568
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine
CID 171234593
(1R,2S)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride
CID 171265564
(2S,3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171271254
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine
CID 171234577
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311983
(1S,2R)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)hexan-2-ol
CID 171271259
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethanamine
CID 171234575
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171177875
(3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171251339
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177876
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethanamine;hydrochloride
CID 171234582

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropan-1-amine?
The IUPAC name of (1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropan-1-amine (CID 171313975) is (1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropan-1-amine.
What is the SMILES notation for (1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropan-1-amine?
The canonical SMILES for (1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropan-1-amine is CCOc1c(F)cc([C@H](N)CC(F)F)cc1Cl.
What is the InChIKey of (1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropan-1-amine?
The InChIKey is CZVHBDXLNSPVAC-SECBINFHSA-N. The full InChI is InChI=1S/C11H13ClF3NO/c1-2-17-11-7(12)3-6(4-8(11)13)9(16)5-10(14)15/h3-4,9-10H,2,5,16H2,1H3/t9-/m1/s1.
What are the key properties of (1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropan-1-amine?
(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropan-1-amine has a molecular weight of 267.68 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropan-1-amine is sourced from PubChem (CID 171313975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).