(Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine

C10H12F3N3 — CID 178126361

IUPAC(Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine
SMILESCC/C(N)=C/N(N)c1cc(F)c(F)cc1F
InChIInChI=1S/C10H12F3N3/c1-2-6(14)5-16(15)10-4-8(12)7(11)3-9(10)13/h3-5H,2,14-15H2,1H3/b6-5-
InChIKeyBQYKHSFLJVDRQW-WAYWQWQTSA-N
MW231.22 g/mol
LogP1.99
Rot. Bonds3

About (Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine

(Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine (PubChem CID 178126361) has the molecular formula C10H12F3N3 and a molecular weight of 231.22 g/mol. Its IUPAC name is (Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine.

Molecular Properties

Compound Name(Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine
PubChem CID178126361
Molecular FormulaC10H12F3N3
Molecular Weight231.22 g/mol
Exact Mass231.10
IUPAC Name(Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine
SMILESCC/C(N)=C/N(N)c1cc(F)c(F)cc1F
InChIInChI=1S/C10H12F3N3/c1-2-6(14)5-16(15)10-4-8(12)7(11)3-9(10)13/h3-5H,2,14-15H2,1H3/b6-5-
InChIKeyBQYKHSFLJVDRQW-WAYWQWQTSA-N
XLogP1.99
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-[[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]sulfanylamino]-2,5-difluorobenzoic acid
CID 170203388
N'-(2,3,5,6-tetrafluorophenyl)propanimidamide
CID 107646072
2,4,5-trifluoro-N-iodo-N-methylaniline
CID 139420261
ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)but-2-enoate
CID 178059124
(Z)-1-(N-amino-3-chloro-2-fluoroanilino)prop-1-en-2-amine
CID 144729267
N-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]formamide;N-methyl-2-(trifluoromethyl)aniline
CID 145373433
(Z)-1-(N-amino-4-fluoroanilino)prop-1-en-2-amine
CID 146755291
(Z)-1-[amino(2-methoxyethyl)amino]but-1-en-2-amine
CID 145256992
N'-(2,6-difluorophenyl)propanimidamide
CID 63178619
(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enal
CID 140608170
(Z)-1-[amino(cyclobutylmethyl)amino]but-1-en-2-amine
CID 145111356

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine?
The IUPAC name of (Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine (CID 178126361) is (Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine.
What is the SMILES notation for (Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine?
The canonical SMILES for (Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine is CC/C(N)=C/N(N)c1cc(F)c(F)cc1F.
What is the InChIKey of (Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine?
The InChIKey is BQYKHSFLJVDRQW-WAYWQWQTSA-N. The full InChI is InChI=1S/C10H12F3N3/c1-2-6(14)5-16(15)10-4-8(12)7(11)3-9(10)13/h3-5H,2,14-15H2,1H3/b6-5-.
What are the key properties of (Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine?
(Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine has a molecular weight of 231.22 g/mol, XLogP of 1.99, 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-2,4,5-trifluoroanilino)but-1-en-2-amine is sourced from PubChem (CID 178126361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).