N'-[(1S)-2-chloro-1-fluoropropyl]methanediamine

C4H10ClFN2 — CID 175638595

IUPACN'-[(1S)-2-chloro-1-fluoropropyl]methanediamine
SMILESCC(Cl)[C@H](F)NCN
InChIInChI=1S/C4H10ClFN2/c1-3(5)4(6)8-2-7/h3-4,8H,2,7H2,1H3/t3?,4-/m1/s1
InChIKeyYKELIZPPYYBWSL-SRBOSORUSA-N
MW140.59 g/mol
LogP0.42
Rot. Bonds3

About N'-[(1S)-2-chloro-1-fluoropropyl]methanediamine

N'-[(1S)-2-chloro-1-fluoropropyl]methanediamine (PubChem CID 175638595) has the molecular formula C4H10ClFN2 and a molecular weight of 140.59 g/mol. Its IUPAC name is N'-[(1S)-2-chloro-1-fluoropropyl]methanediamine.

Molecular Properties

Compound NameN'-[(1S)-2-chloro-1-fluoropropyl]methanediamine
PubChem CID175638595
Molecular FormulaC4H10ClFN2
Molecular Weight140.59 g/mol
Exact Mass140.05
IUPAC NameN'-[(1S)-2-chloro-1-fluoropropyl]methanediamine
SMILESCC(Cl)[C@H](F)NCN
InChIInChI=1S/C4H10ClFN2/c1-3(5)4(6)8-2-7/h3-4,8H,2,7H2,1H3/t3?,4-/m1/s1
InChIKeyYKELIZPPYYBWSL-SRBOSORUSA-N
XLogP0.42
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.59
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-2-chloro-1-fluoropropyl]methanediamine?
The IUPAC name of N'-[(1S)-2-chloro-1-fluoropropyl]methanediamine (CID 175638595) is N'-[(1S)-2-chloro-1-fluoropropyl]methanediamine.
What is the SMILES notation for N'-[(1S)-2-chloro-1-fluoropropyl]methanediamine?
The canonical SMILES for N'-[(1S)-2-chloro-1-fluoropropyl]methanediamine is CC(Cl)[C@H](F)NCN.
What is the InChIKey of N'-[(1S)-2-chloro-1-fluoropropyl]methanediamine?
The InChIKey is YKELIZPPYYBWSL-SRBOSORUSA-N. The full InChI is InChI=1S/C4H10ClFN2/c1-3(5)4(6)8-2-7/h3-4,8H,2,7H2,1H3/t3?,4-/m1/s1.
What are the key properties of N'-[(1S)-2-chloro-1-fluoropropyl]methanediamine?
N'-[(1S)-2-chloro-1-fluoropropyl]methanediamine has a molecular weight of 140.59 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-2-chloro-1-fluoropropyl]methanediamine is sourced from PubChem (CID 175638595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).