(Z)-1-(N-amino-4-chloro-2-methylanilino)-3,3-difluoroprop-1-en-2-amine;ethane

C12H18ClF2N3 — CID 144897744

IUPAC(Z)-1-(N-amino-4-chloro-2-methylanilino)-3,3-difluoroprop-1-en-2-amine;ethane
SMILESCC.Cc1cc(Cl)ccc1N(N)/C=C(\N)C(F)F
InChIInChI=1S/C10H12ClF2N3.C2H6/c1-6-4-7(11)2-3-9(6)16(15)5-8(14)10(12)13;1-2/h2-5,10H,14-15H2,1H3;1-2H3/b8-5-;
InChIKeyUZBNRIOXDJGCCY-HGKIGUAWSA-N
MW277.75 g/mol
LogP3.42
Rot. Bonds3

About (Z)-1-(N-amino-4-chloro-2-methylanilino)-3,3-difluoroprop-1-en-2-amine;ethane

(Z)-1-(N-amino-4-chloro-2-methylanilino)-3,3-difluoroprop-1-en-2-amine;ethane (PubChem CID 144897744) has the molecular formula C12H18ClF2N3 and a molecular weight of 277.75 g/mol. Its IUPAC name is (Z)-1-(N-amino-4-chloro-2-methylanilino)-3,3-difluoroprop-1-en-2-amine;ethane.

Molecular Properties

Compound Name(Z)-1-(N-amino-4-chloro-2-methylanilino)-3,3-difluoroprop-1-en-2-amine;ethane
PubChem CID144897744
Molecular FormulaC12H18ClF2N3
Molecular Weight277.75 g/mol
Exact Mass277.12
IUPAC Name(Z)-1-(N-amino-4-chloro-2-methylanilino)-3,3-difluoroprop-1-en-2-amine;ethane
SMILESCC.Cc1cc(Cl)ccc1N(N)/C=C(\N)C(F)F
InChIInChI=1S/C10H12ClF2N3.C2H6/c1-6-4-7(11)2-3-9(6)16(15)5-8(14)10(12)13;1-2/h2-5,10H,14-15H2,1H3;1-2H3/b8-5-;
InChIKeyUZBNRIOXDJGCCY-HGKIGUAWSA-N
XLogP3.42
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(N-amino-4-chloro-2-methylanilino)-3-fluoroprop-1-en-2-amine;ethane
CID 145240880
4-chloro-N,N,2-trimethylaniline;ethane
CID 143418789
(Z)-3-amino-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]prop-2-enamide
CID 163255747
methyl 2-(4-chloro-N-(4-chloro-2-methylphenyl)-2-methylanilino)propanoate
CID 158906042
4-chloro-N,N-diethyl-2-methylaniline
CID 57028815
2-amino-N-(4-chloro-2-methylphenyl)-N-methylethanesulfonamide
CID 28793905
4-chloro-N,N-bis(2-chloroethyl)-2-methylaniline
CID 98591830
4-chloro-2-(N,2,4-trimethylanilino)benzenecarbothioamide
CID 63519613
N-(4-chloro-2-methylphenyl)-2,2-difluoroacetamide
CID 103605147
(1R)-1-(4-chloro-2-methylphenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313878
(1R,2R)-1-amino-1-(4-chloro-2-methylphenyl)propan-2-ol
CID 130610740
1-(4-chloro-2-methylphenyl)ethanamine;ethane
CID 143031606

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(N-amino-4-chloro-2-methylanilino)-3,3-difluoroprop-1-en-2-amine;ethane?
The IUPAC name of (Z)-1-(N-amino-4-chloro-2-methylanilino)-3,3-difluoroprop-1-en-2-amine;ethane (CID 144897744) is (Z)-1-(N-amino-4-chloro-2-methylanilino)-3,3-difluoroprop-1-en-2-amine;ethane.
What is the SMILES notation for (Z)-1-(N-amino-4-chloro-2-methylanilino)-3,3-difluoroprop-1-en-2-amine;ethane?
The canonical SMILES for (Z)-1-(N-amino-4-chloro-2-methylanilino)-3,3-difluoroprop-1-en-2-amine;ethane is CC.Cc1cc(Cl)ccc1N(N)/C=C(\N)C(F)F.
What is the InChIKey of (Z)-1-(N-amino-4-chloro-2-methylanilino)-3,3-difluoroprop-1-en-2-amine;ethane?
The InChIKey is UZBNRIOXDJGCCY-HGKIGUAWSA-N. The full InChI is InChI=1S/C10H12ClF2N3.C2H6/c1-6-4-7(11)2-3-9(6)16(15)5-8(14)10(12)13;1-2/h2-5,10H,14-15H2,1H3;1-2H3/b8-5-;.
What are the key properties of (Z)-1-(N-amino-4-chloro-2-methylanilino)-3,3-difluoroprop-1-en-2-amine;ethane?
(Z)-1-(N-amino-4-chloro-2-methylanilino)-3,3-difluoroprop-1-en-2-amine;ethane has a molecular weight of 277.75 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(N-amino-4-chloro-2-methylanilino)-3,3-difluoroprop-1-en-2-amine;ethane is sourced from PubChem (CID 144897744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).