cis-(1S,2S)-2-fluoro-N-[2-fluoro-5-[(prop-2-enoylamino)methyl]phenyl]cyclopropane-1-carboxamide

C14H14F2N2O2 — CID 167991621

IUPACcis-(1S,2S)-2-fluoro-N-[2-fluoro-5-[(prop-2-enoylamino)methyl]phenyl]cyclopropane-1-carboxamide
SMILESC=CC(=O)NCc1ccc(F)c(NC(=O)[C@@H]2C[C@@H]2F)c1
InChIInChI=1S/C14H14F2N2O2/c1-2-13(19)17-7-8-3-4-10(15)12(5-8)18-14(20)9-6-11(9)16/h2-5,9,11H,1,6-7H2,(H,17,19)(H,18,20)/t9-,11+/m1/s1
InChIKeyUBIGWOLIFBOBMD-KOLCDFICSA-N
MW280.27 g/mol
LogP1.92
Rot. Bonds5

About cis-(1S,2S)-2-fluoro-N-[2-fluoro-5-[(prop-2-enoylamino)methyl]phenyl]cyclopropane-1-carboxamide

cis-(1S,2S)-2-fluoro-N-[2-fluoro-5-[(prop-2-enoylamino)methyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 167991621) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[2-fluoro-5-[(prop-2-enoylamino)methyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[2-fluoro-5-[(prop-2-enoylamino)methyl]phenyl]cyclopropane-1-carboxamide
PubChem CID167991621
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Namecis-(1S,2S)-2-fluoro-N-[2-fluoro-5-[(prop-2-enoylamino)methyl]phenyl]cyclopropane-1-carboxamide
SMILESC=CC(=O)NCc1ccc(F)c(NC(=O)[C@@H]2C[C@@H]2F)c1
InChIInChI=1S/C14H14F2N2O2/c1-2-13(19)17-7-8-3-4-10(15)12(5-8)18-14(20)9-6-11(9)16/h2-5,9,11H,1,6-7H2,(H,17,19)(H,18,20)/t9-,11+/m1/s1
InChIKeyUBIGWOLIFBOBMD-KOLCDFICSA-N
XLogP1.92
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2R)-N-(2,5-difluorophenyl)-2-methylcyclopropane-1-carboxamide
CID 841868
N-[[2-fluoro-4-[(prop-2-enoylamino)methyl]phenyl]methyl]-3,5,6-trimethylpyrazine-2-carboxamide
CID 154875184
trans-(1R,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 7100103
N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
CID 166406058
[3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid
CID 138682583
N-[(3-chloro-4-fluorophenyl)methyl]-2-oxoacetamide
CID 115166258
2-N-[(4-methoxyphenyl)methyl]-1-N-(2,3,4-trifluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109136641
N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 61251310
3-[(prop-2-enoylamino)methyl]benzamide
CID 61250831
N-[(3,4-difluorophenyl)methyl]cyclopentanecarboxamide
CID 110781018
N,N'-bis[(3,4-difluorophenyl)methyl]oxamide
CID 126500404
N-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methyl]prop-2-enamide
CID 126687828

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[2-fluoro-5-[(prop-2-enoylamino)methyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[2-fluoro-5-[(prop-2-enoylamino)methyl]phenyl]cyclopropane-1-carboxamide (CID 167991621) is cis-(1S,2S)-2-fluoro-N-[2-fluoro-5-[(prop-2-enoylamino)methyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[2-fluoro-5-[(prop-2-enoylamino)methyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[2-fluoro-5-[(prop-2-enoylamino)methyl]phenyl]cyclopropane-1-carboxamide is C=CC(=O)NCc1ccc(F)c(NC(=O)[C@@H]2C[C@@H]2F)c1.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[2-fluoro-5-[(prop-2-enoylamino)methyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is UBIGWOLIFBOBMD-KOLCDFICSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c1-2-13(19)17-7-8-3-4-10(15)12(5-8)18-14(20)9-6-11(9)16/h2-5,9,11H,1,6-7H2,(H,17,19)(H,18,20)/t9-,11+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[2-fluoro-5-[(prop-2-enoylamino)methyl]phenyl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[2-fluoro-5-[(prop-2-enoylamino)methyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 280.27 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-[2-fluoro-5-[(prop-2-enoylamino)methyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167991621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).