(2R)-2-N-[(4-chloro-2,5-difluorophenyl)methyl]propane-1,2-diamine

C10H13ClF2N2 — CID 104867950

IUPAC(2R)-2-N-[(4-chloro-2,5-difluorophenyl)methyl]propane-1,2-diamine
SMILESC[C@H](CN)NCc1cc(F)c(Cl)cc1F
InChIInChI=1S/C10H13ClF2N2/c1-6(4-14)15-5-7-2-10(13)8(11)3-9(7)12/h2-3,6,15H,4-5,14H2,1H3/t6-/m1/s1
InChIKeySRJNQCKVQSZWLS-ZCFIWIBFSA-N
MW234.68 g/mol
LogP2.06
Rot. Bonds4

About (2R)-2-N-[(4-chloro-2,5-difluorophenyl)methyl]propane-1,2-diamine

(2R)-2-N-[(4-chloro-2,5-difluorophenyl)methyl]propane-1,2-diamine (PubChem CID 104867950) has the molecular formula C10H13ClF2N2 and a molecular weight of 234.68 g/mol. Its IUPAC name is (2R)-2-N-[(4-chloro-2,5-difluorophenyl)methyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2R)-2-N-[(4-chloro-2,5-difluorophenyl)methyl]propane-1,2-diamine
PubChem CID104867950
Molecular FormulaC10H13ClF2N2
Molecular Weight234.68 g/mol
Exact Mass234.07
IUPAC Name(2R)-2-N-[(4-chloro-2,5-difluorophenyl)methyl]propane-1,2-diamine
SMILESC[C@H](CN)NCc1cc(F)c(Cl)cc1F
InChIInChI=1S/C10H13ClF2N2/c1-6(4-14)15-5-7-2-10(13)8(11)3-9(7)12/h2-3,6,15H,4-5,14H2,1H3/t6-/m1/s1
InChIKeySRJNQCKVQSZWLS-ZCFIWIBFSA-N
XLogP2.06
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-N-[(4-chloro-2,5-difluorophenyl)methyl]propane-1,2-diamine?
The IUPAC name of (2R)-2-N-[(4-chloro-2,5-difluorophenyl)methyl]propane-1,2-diamine (CID 104867950) is (2R)-2-N-[(4-chloro-2,5-difluorophenyl)methyl]propane-1,2-diamine.
What is the SMILES notation for (2R)-2-N-[(4-chloro-2,5-difluorophenyl)methyl]propane-1,2-diamine?
The canonical SMILES for (2R)-2-N-[(4-chloro-2,5-difluorophenyl)methyl]propane-1,2-diamine is C[C@H](CN)NCc1cc(F)c(Cl)cc1F.
What is the InChIKey of (2R)-2-N-[(4-chloro-2,5-difluorophenyl)methyl]propane-1,2-diamine?
The InChIKey is SRJNQCKVQSZWLS-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H13ClF2N2/c1-6(4-14)15-5-7-2-10(13)8(11)3-9(7)12/h2-3,6,15H,4-5,14H2,1H3/t6-/m1/s1.
What are the key properties of (2R)-2-N-[(4-chloro-2,5-difluorophenyl)methyl]propane-1,2-diamine?
(2R)-2-N-[(4-chloro-2,5-difluorophenyl)methyl]propane-1,2-diamine has a molecular weight of 234.68 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-N-[(4-chloro-2,5-difluorophenyl)methyl]propane-1,2-diamine is sourced from PubChem (CID 104867950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).