(1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine

C9H11Cl2FN2 — CID 131149390

IUPAC(1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine
SMILESNCC[C@@H](N)c1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C9H11Cl2FN2/c10-5-1-2-6(11)9(12)8(5)7(14)3-4-13/h1-2,7H,3-4,13-14H2/t7-/m1/s1
InChIKeyZWYKWUDIKUEFDH-SSDOTTSWSA-N
MW237.11 g/mol
LogP2.48
Rot. Bonds3

About (1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine

(1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine (PubChem CID 131149390) has the molecular formula C9H11Cl2FN2 and a molecular weight of 237.11 g/mol. Its IUPAC name is (1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine.

Molecular Properties

Compound Name(1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine
PubChem CID131149390
Molecular FormulaC9H11Cl2FN2
Molecular Weight237.11 g/mol
Exact Mass236.03
IUPAC Name(1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine
SMILESNCC[C@@H](N)c1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C9H11Cl2FN2/c10-5-1-2-6(11)9(12)8(5)7(14)3-4-13/h1-2,7H,3-4,13-14H2/t7-/m1/s1
InChIKeyZWYKWUDIKUEFDH-SSDOTTSWSA-N
XLogP2.48
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.11
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine
CID 130692629
(1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine
CID 171235289
(1R)-1-(3,6-dichloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171215638
(1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride
CID 171215618
(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171235270
(1S)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171235268
(1R)-1-(3-chloro-2,6-difluorophenyl)propan-1-amine
CID 130713439
(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171215629
(1S)-1-(3,6-dichloro-2-fluorophenyl)-2,2-difluoroethanamine
CID 130707442
(1S)-1-(2-chloro-6-fluorophenyl)-3-fluoropropan-1-amine
CID 131585694
3-(6-chloro-2,3-difluorophenyl)butan-1-amine
CID 130512226
(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)pentan-1-amine;hydrochloride
CID 171209145

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine?
The IUPAC name of (1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine (CID 131149390) is (1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine.
What is the SMILES notation for (1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine?
The canonical SMILES for (1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine is NCC[C@@H](N)c1c(Cl)ccc(Cl)c1F.
What is the InChIKey of (1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine?
The InChIKey is ZWYKWUDIKUEFDH-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H11Cl2FN2/c10-5-1-2-6(11)9(12)8(5)7(14)3-4-13/h1-2,7H,3-4,13-14H2/t7-/m1/s1.
What are the key properties of (1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine?
(1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine has a molecular weight of 237.11 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine is sourced from PubChem (CID 131149390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).